EPA/600/R-05/063
May 2005
MODELING MONOMETHYLMERCURY AND TRIBUTYLTIN
SPECIATION WITH EPA's GEOCHEMICAL SPECIATION
MODEL MINTEQA2
by
Nicholas T. Loux
Ecosystems Research Division
National Exposure Research Laboratory
Athens, Georgia 30605
U.S. Environmental Protection Agency
Office of Research and Development
Washington, DC 20460
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NOTICE
The information in this document has been funded wholly by the United States
Environmental Protection Agency. Although it has been subjected to the Agency's peer and
administrative review process and approved for publication as an EPA document, it does not
necessarily constitute official agency policy. Mention of trade names or commercial products
does not constitute endorsement or recommendation for use by the U.S. Environmental
Protection Agency.
n
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FOREWORD
The Ecosystems Assessment Branch of the Ecosystems Research Division, National
Exposure Research Laboratory, Office of Research and Development, U.S. Environmental
Protection Agency conducts research that is designed to meet the agency's needs in areas related
to assessing the ecological health of diverse biological communities. As part of this mission, a
significant amount of research is devoted to improving tools to assess low level, ecological
exposures to toxicants of national concern.
The United States Environmental Protection Agency's Science Advisory Board is
currently exploring the use of the Free Ion Activity and Biotic Ligand Models as means of
reducing the uncertainty in EPA's ability to assess the bioavailability and toxicity of ionic
toxicants present in aquatic media. Achieving this objective requires a thorough understanding
of the chemical speciation of these ionic toxicants in our nation's waterbodies. MINTEQA2 is a
geochemical speciation model that has received widespread support from the U.S. EPA Center
for Exposure Assessment Modeling and is perhaps one of the most widespread geochemical
speciation models available to the technical research community. This report constitutes part of
an ongoing series of upgrades to MINTEQA2 by developing a modeling capability for describing
the aquatic speciation of two species of widespread interest: monomethylmercury and tributyltin.
Rosemarie C. Russo, Ph.D.
Division Director
Ecosystems Research Division
National Exposure Research Laboratory
Athens, Georgia
in
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ABSTRACT
Monomethylmercury (MMHg) is the compound responsible for the majority offish
consumption advisories in forty eight states in the United States of America. These widespread
low level (but lexicologically significant) ecological exposures to MMHg result from microbial
methylation of atmospherically deposited inorganic mercury in our national waterbodies.
Tributyltin (TBT) is an industrially synthesized antifoulant compound that was historically added
to paints applied to the hulls of ships, boats and other watercraft. There is an extensive technical
literature on the adverse effects associated with low level ecological exposures to this compound.
Although the use of TBT has been restricted in recent years, there exists a significant reservoir of
TBT in the sediments underlying our nation's boatyards and marinas.
Although there is extensive ongoing research devoted to the behavior of MMHg and
TBT in the environment, there does not currently exist a widely available chemical speciation
modeling capability for these two toxicants in aquatic media. This report addresses this
limitation by initiating a modeling capability for these two species using EPA's geochemical
speciation model MINTEQA2. Alterations to the MINTEQA2 components database
(COMP.DBS) are documented and a template input file is provided (and documented) that will
permit researchers to simulate the aqueous chemical speciation of MMHg and TBT.
IV
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TABLE OF CONTENTS
NOTICE ii
FOREWORD iii
ABSTRACT iv
CHAPTER 1. INTRODUCTION 1
CHAPTER 2. ALTERATIONS TO MINTEQA2 2
I. COMP.DBS 2
II. MMHg&TBT.INP 2
III. MMHg&TBT.OUT 3
IV. FUTURE EXTENSIONS TO THE MMHg AND TBT REACTION DATABASE
REFERENCES 4
APPENDIX A. Revised version of COM.DBS in MINTEQA2 (version 4.0) 6
APPENDIX B. MMHg&TBT.INP; MINTEQA2 input file for modeling mono-
methylmercury and tributyltin speciation in environmental
systems. Simulated data for Kissimmee River as described in
Loux (1998) 10
APPENDIX C. MMHg&TBT.OUT; MINTEQA2 output file generated from a
simulation with MMHg&TBT.INP 13
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CHAPTER 1
INTRODUCTION
Monomethylmercury [CH3Hg+] and tributyltin [(C4H9)3Sn+] are two organometallic
compounds of widespread concern to EPA. Monomethylmercury (MMHg) is the mercury
species responsible for approximately 80 percent offish consumption advisories in forty eight
states in North America; however, it represents only a relatively small percentage of the total
global mercury inventory. Although most anthropogenic mercury is emitted to the atmosphere,
this atmospheric inorganic mercury is deposited to aquatic and terrestrial surfaces and ultimately
serves as a substrate for biological methylation to the far more toxic and bioaccumulative
monomethyl species.
Tributyltin (TBT) is primarily an industrially synthesized antifoulant compound
historically added to the paints applied to the hulls of marine and freshwater transport vehicles.
Because TBT is extremely ecotoxic, major efforts have been made to find more ecofriendly
alternatives. Nevertheless, residual unacceptable concentrations of TBT have been found in the
sediments underlying many boatyards and marinas.
The EPA Science Advisory Board is currently exploring the Free Ion Activity (FIA)
paradigm for potential use as a more accurate predictor of ionic toxicant bioavailability in natural
waters. An implicit requirement of the FIA model is a fundamental understanding of the aqueous
speciation behavior of those ionic species of interest. For example, both MMHg and TBT can
exist as a suite of species in natural waters: CH3Hg+, CH3HgOH, CH3HgCl, CH3HgS",
CH3HgSR, (C4H9)3Sn+, (C4H9)3SnOH, (C4H9)3SnCl, and (C4H9)3SnBr.
Given the complexity of the various, simultaneous (and competing) equilibrium reactions
governing the speciation of ionic species in aquatic systems, EPA has developed and distributed
the geochemical speciation model MINTEQA2 (Brown and Allison, 1987, Allison et al., 1991;
Hydrogeologic, 1999a, 1999b). The present work is designed to at least partially address a
limitation found in earlier versions of MINTEQA2 by initiating a capability for modeling the
aqueous speciation behavior of MMHg and TBT in environmental aquatic systems.
Generally speaking, geochemical speciation models require both an innate database of
reaction constants that enable one to model complex competitive geochemical speciation
simulations and user input containing the total analytical concentrations of the reacting species of
interest. It is the purpose of this document to develop a "first cut" modeling capability for both
MMHg and TBT in EPA's geochemical speciation model MINTEQA2 by extending the existing
reaction constant database. There is extensive ongoing research concerning the environmental
speciation behavior of both MMHg and TBT and it is anticipated that future upgrades in this area
will be necessary as more data becomes available.
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CHAPTER 2
ALTERATIONS TO MINTEQA2
I. COMP.DBS
MINTEQA2 conceptually divides chemical species into two categories: components
(individual ionic species) and products (all species that can be derived from the components
entered into a given simulation). Because there are no components for either MMHg of TBT in
earlier versions of MINTEQ, a new component database was developed that includes these two
components. In addition, recent research findings (Haitzer et al., 2002) suggest that
environmental aquatic mercury species may interact with reduced sulfur in natural organic carbon
(e.g., RS- and RSS- binding sites). Hence an overall reduced sulfur component of RS- also was
added to the component database.
The new component database is given in APPENDIX A. Specific additions to
COMP.DBS include components 362 (MMHg), 733 (RS-) and 792 (TBT). The "+1" and "-1" to
the right of the names of the components represents the net charge of each component. The two
consecutive terms "0.0" to the right of the net charge designate Debye-Huckel A and B
parameters for these species. These numbers are set to zero because values for MMHg, TBT and
RS- could not be found in the technical literature. Consequently, all activity coefficient
calculations with these species are performed using the default Davies extension in MINTEQA2.
The final entry for components 362, 733 and 792 include the gram formula weights for these
compounds (because the "R" in "RS-" does not exist as a unique compound, a molecular weight
for "RS-" cannot be determined and hence this value is set to 0 in the revised version of
COMP.DBS) . Users seeking to model MMHg and TBT speciation will have to use this file to
replace the earlier versions of COMP.DBS distributed with previous installations of
MINTEQA2.
II. MMHg&TBT.INP
Additional chemical reactions can be implemented in MINTEQA2 via two procedures: 1)
permanently altering the thermodynamic database and 2) generating input files with appended
reactions. Because of the general uncertainty concerning the environmental speciation of MMHg
and TBT, the second option has been exercised in this effort. APPENDIX B depicts the sample
template input file MMHg&TBT.INP that contains chemical reactions (and formation constants)
for MMHg and TBT with various environmental ligands. The aquatic concentration data in this
input file are generally those used in previous simulations by Loux (1998). It is anticipated that
the user will access this template with PRODEF, alter the values as per the user's requirements
and save it under a different name for future runs with MINRUN.BAT. Note that the revised
(newer) version of COMP.DBS also must be present in the same directory in order to alter the
file MMHg&TBT.INP with PRODEF.
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The bottom half of APPENDIX B contains the actual reactions for MMHg, RS- and
TBT. The thermodynamic reaction constants listed in the template input file were obtained from
Erni (1981) and Dyrssen and Wedborg (1991) for MMHg and from Arnold et al. (1997) for TBT.
The individual entries in the reaction constant section of this input file are described in Allison et
al. (1991) and Hydrogeologic and Allison Geosciences (1999a). Because neither enthalpies of
reactions nor Debye-Huckel "A" and "B" parameters could be found in the technical literature
for these species, values of zero for each of these terms is entered into the designated position in
the input file. The net effect is that as with the components, the default Davies activity
coefficient algorithm will be used for estimating activity coefficients for these species and no
temperature corrections will be made to the reaction constants in MINTEQA2 simulations. The
reader also should note that in order to formulate some of these reactions into expressions
compatible with MINTEQA2, an ionization constant for water of 10~14 was assumed and the
second ionization (acidity) constant for HS" was ascribed a value of 10~17 3. Lastly, the
MINTEQA2 ionization constant (106 m) for the reaction Hg(OH)2 + 2H+ <==> Hg2+ + 2H2O also
was utilized in order to simulate the reactions between Hg2+ and RS".
III. MMHg&TBT.OUT
APPENDIX III contains a copy of the file MMHg&TBT.OUT. This file represents the
output generated in a MINTEQA2 simulation of MMHg&TBT.ESfP and is included for the
purpose of illustrating what can be expected from MINTEQA2 simulations with
MMHg&TBT.INP.
IV. FUTURE EXTENSIONS TO THE MMHg AND TBT REACTION DATABASE
The user will likely desire to extend the list of reactions given in the input file
MMHg&TBT.INP. Those seeking to estimate reaction constants unavailable in the technical
research literature are referred to Dzombak (1986), Loux et al. (1989) and Loux (1998) for
sample exercises of this nature.
Note:
The author would appreciate constructive feedback from users of these files.
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REFERENCES
Allison, J.D., Brown, D.S., and Novo-Gradac, K.J. 1991. MINTEOA2/PRODEFA2. A
GEOCHEMICAL ASSESSMENT MODEL FOR ENVIRONMENTAL SYSTEMS: VERSION
3.0. Environmental Research Laboratory, Office of Research and Development, U.S.
Environmental Protection Agency, Athens, Georgia. EPA/600/3-91/021.
Arnold, C.G., Weidenhaupt, A., David, M.M., Muller, S.R., Haderlein, S.B., and
Schwartzenback, R.P. 1997. "Aqueous Speciation and 1-octanol partitioning of tributyl- and
triphenyltin: Effect of pH and Composition", Environmental Science and Technology,
31:2596-2602.
Brown, D.S. and Allison, J.D. 1987. MINTEOA1. An Equilibrium Metal Speciation Model:
User's Manual. Environmental Research Laboratory, Office of Research and Development, U.S.
Environmental Protection Agency, Athens, Georgia. EPA/600/3-87/012.
Dyrssen, D. and Webborg, M. 1991. "The sulfur-mercury system in natural waters", Water, Air
and Soil Pollution, 56:507-519.
Dzombak, D.A. 1986. Toward a Uniform Model For the Sorption of Inorganic Ions on Hydrous
Oxides. PhD. thesis, Massachusetts Institute of Technology, Cambridge, Massachusetts, USA.
Erni, I.W. PhD. thesis. Cited in Stumm, W. and Morgan, J. 1981. Aquatic Chemistry. John
Wiley and Sons, New York, NY, USA.
Haitzer, M., Aiken, G.R., and Ryan, J.N. 2002. "Binding of mercury(II) to dissolved organic
matter: the role of the mercury-to-DOM concentration ratio". Environmental Science and
Technology, 36:3564-3570.
Hydrogeologic, Inc. and Allison Geoscience Consultants, Inc. 1999a. MINTEQA2/PRODEFA2.
A Geochemical Assessment Model for Environmental Systems: User Manual Supplement for
Version 4.0. U.S. Environmental Protection Agency, National Exposure Research Laboratory,
Ecosystems Research Division, Athens, Georgia. June 1998 (rev. Sept. 1999).
Hydrogeologic, Inc. 1999b. Diffuse Layer Sorption Reactions for use in MINTEQA2 for HWIR
Metals and Metalloids. U.S. Environmental Protection Agency, National Exposure Research
Laboratory, Ecosystems Research Division, Athens, Georgia. June 1998 (rev. Sept.
1999).
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Loux, N.T., Brown, D.S., Chafm, C.R., Allison, J.D. and Hassan, S.M. 1989. "Chemical
speciation and competitive cationic partitioning on a sandy aquifer material", Journal of
Chemical Speciation and Bioavailability, 1:111-125.
Loux, N.T. 1998. "An assessment of mercury-species-dependent binding with natural organic
carbon", Journal of Chemical Speciation and Bioavailability, 10:127-136.
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APPENDIX A
REVISED VERSION OF COM.DBS IN MINTEQA2 (VERSION 4.0)
COMPv4.00 09/30/1999
001 E-l -1.0 0.0 0.0 0.0000
002 H2O 0.0 0.0 0.0 18.0153
020Ag+l 1.0 0.0 0.0 107.8682
030A1+3 3.0 9.0 0.0 26.9815
060H3AsO3 0.0 0.0 0.0 125.9436
061 H3AsO4 0.0 0.0 0.0 141.9430
090H3BO3 0.0 0.0 0.0 61.833
100Ba+2 2.0 5.0 0.0 137.33
110Be+2 2.0 0.0 0.0 9.0122
130Br-l -1.0 4.0 0.0 79.904
140CO3-2 -2.0 5.4 0.0 60.0094
143 CN- -1.0 0.0 0.0 26.0177
144DOM1 -2.8 0.0 0.0 0.000
145DOM2 -2.8 0.0 0.0 0.000
146DOM3 -2.8 0.0 0.0 0.000
150Ca+2 2.0 6.0 .165 40.078
160Cd+2 2.0 0.0 0.0 112.41
180C1-1 -1.0 3.0 .015 35.453
200Co+2 2.0 0.0 0.0 58.9332
201 Co+3 3.0 0.0 0.0 58.9332
210Cr+2 2.0 0.0 0.0 51.9961
211Cr(OH)2+ 1.0 0.00.0 86.0108
212CrO4-2 -2.0 4.0 0.0 115.9937
230Cu+l 1.0 2.5 0.0 63.546
231 Cu+2 2.0 6.0 0.0 63.546
270 F-l -1.0 3.5 0.0 18.9984
280Fe+2 2.0 6.0 0.0 55.847
281 Fe+3 3.0 9.0 0.0 55.847
330 H+l 1.0 9.0 0.0 1.0079
360Hg2+2 2.0 4.0 0.0 401.18
361 Hg(OH)2 0.0 0.0 0.0 234.60
362Hg(CH3)+ 1.0 0.0 0.0 215.6247
3801-1 -1.0 0.0 0.0 126.9045
410 K+l 1.0 3.0 .015 39.0983
440L1+1 1.0 6.0 0.0 6.941
460Mg+2 2.0 6.5 .20 24.305
470Mn+2 2.0 6.0 0.0 54.9380
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471 Mn+3 3.0 9.0 0.0 54.9380
480MoO4-2 -2.0 0.0 0.0 159.9376
490NH4+1 1.0 2.5 0.0 18.0385
491NO2-1 -1.0 0.00.0 46.0055
492NO3-1 -1.0 3.0 0.0 62.0049
500Na+l 1.0 4.0 .075 22.9898
540M+2 2.0 0.0 0.0 58.6900
580PO4-3 -3.0 5.0 0.0 94.9714
600Pb+2 2.0 0.0 0.0 207.2
730HS-1 -1.0 3.5 0.0 33.073
731 S 0.0 0.0 0.0 32.066
732 SO4-2 -2.0 4.0 -.04 96.063
733 RS- -1.0 0.0 0.0 0.000
740 Sb(OH)3 0.0 0.0 0.0 172.77
741 Sb(OH)6- -1.0 0.0 0.0 223.79
760HSe-l -1.0 0.0 0.0 79.96
761 HSeO3-l -1.0 0.0 0.0 127.96
762 SeO4-2 -2.0 4.0 0.0 142.95
770H4SiO4 0.0 0.0 0.0 96.1149
790 Sn(OH)2 0.0 0.0 0.0 152.7246
791 Sn(OH)6- -2.0 0.0 0.0 220.7538
792Sn3But+ 1.0 0.00.0 290.0553
800 Sr+2 2.0 5.0 0.0 87.62
811ADS1TYP1 0.0 0.00.0 0.0000
812ADS1TYP2 0.0 0.0 0.0 0.0000
813ADSlPSIo 0.0 0.0 0.0 0.0000
814ADSlPSIb 0.0 0.0 0.0 0.0000
815ADSlPSId 0.0 0.0 0.0 0.0000
821ADS2TYP1 0.0 0.0 0.0 0.0000
822ADS2TYP2 0.0 0.0 0.0 0.0000
823ADS2PSIo 0.0 0.0 0.0 0.0000
824ADS2PSIb 0.0 0.0 0.0 0.0000
825ADS2PSId 0.0 0.0 0.0 0.0000
831ADS3TYP1 0.0 0.00.0 0.0000
832ADS3TYP2 0.0 0.0 0.0 0.0000
833ADS3PSIo 0.0 0.0 0.0 0.0000
834ADS3PSIb 0.0 0.0 0.0 0.0000
835ADS3PSId 0.0 0.0 0.0 0.0000
841ADS4TYP1 0.0 0.0 0.0 0.0000
842ADS4TYP2 0.0 0.0 0.0 0.0000
843ADS4PSIo 0.0 0.0 0.0 0.0000
844ADS4PSIb 0.0 0.0 0.0 0.0000
845ADS4PSId 0.0 0.0 0.0 0.0000
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851ADS5TYP1 0.0 0.0 0.0 0.0000
852ADS5TYP2 0.0 0.0 0.0 0.0000
853ADS5PSIo 0.0 0.0 0.0 0.0000
854ADS5PSIb 0.0 0.0 0.0 0.0000
855ADS5PSId 0.0 0.0 0.0 0.0000
870T1+1 1.0 0.0 0.0 204.383
871 T1(OH)3 0.0 0.0 0.0 255.405
890 U+3 3.0 0.0 0.0 238.0289
891U+4 4.0 0.0 0.0 238.0289
892UO2+1 1.0 0.0 0.0 270.0277
893UO2+2 2.0 0.0 0.0 270.0277
900 V+2 2.0 0.0 0.0 50.9425
901V+3 3.0 0.0 0.0 50.9425
902VO+2 2.0 0.0 0.0 66.9419
903VO2+1 1.0 0.0 0.0 82.9413
917Benzoate -1.0 0.0 0.0 121.116
918PhAcO -1.0 0.0 0.0 135.142
920iPhthal -2.0 0.0 0.0 164.117
950Zn+2 2.0 6.0 0.0 65.39
955DiEtAm 0.0 0.0 0.0 73.138
956BuAm 0.0 0.0 0.0 73.138
958MeAm 0.0 0.0 0.0 31.057
959DiMeAm 0.0 0.0 0.0 45.084
961HexylAm 0.0 0.00.0 101.192
963EtDiAm 0.0 0.0 0.0 60.099
964PrAm 0.0 0.0 0.0 59.111
965iPrAm 0.0 0.0 0.0 59.111
966TriMeAm 0.0 0.0 0.0 59.111
967 Citrate -3.0 0.0 0.0 189.102
968 NTA -3.0 0.0 0.0 188.117
969EDTA -4.0 0.0 0.0 288.214
971 Propion -1.0 0.0 0.0 73.072
972Butyr -1.0 0.0 0.0 87.098
973iButyr -1.0 0.00.0 87.098
9802Picol 0.0 0.0 0.0 93.128
981 3Picol 0.0 0.0 0.0 93.128
9824Picol 0.0 0.0 0.0 93.128
983 Formate -1.0 0.00.0 45.018
984iValerat -1.0 0.0 0.0 101.125
985Valerate -1.0 0.0 0.0 101.125
992 Acetate -1.0 0.0 0.0 59.045
993Tartrat -2.0 0.0 0.0 148.072
994Glycine -1.0 0.0 0.0 74.059
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995Salicyl -2.0 0.0 0.0 136.107
996Glutam -2.0 0.0 0.0 145.115
997Phthal -2.0 0.0 0.0 164.117
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APPENDIX B
0
MMHg&TBT.ESfP; MINTEQA2 input file for modeling monomethylmercury and
tributyltin speciation in environmental systems. Simulated data for Kissimmee River as
described in Loux (1998).
Refs. Dyrssen & Wedborg '91, WASP, 56:507; Erni in Stumm & Morgan,
'81, Aq. Chem. and Arnold et al, '97, Env.Sci.Tech., 31:2596-2602
25.00 MOLAL 0.000 O.OOOOOE+00
001010001 1000
0 0
330 O.OOOE+00
362 l.OOOE-12
180 7.616E-04
140 O.OOOE+00
732 1.790E-04
730 l.OOOE-09
792 l.OOOE-12
130 l.OOOE-06
500 6.980E-04
492 3.568E-06
490 7.137E-06
491 1.070E-06
410 6.138E-05
460 1.748E-04
150 4.000E-04
281 3.760E-06
270 1.053E-05
770 9.240E-05
580 4.035E-06
733 5.000E-08
-7.00 y
-6.00 y
-6.00 y
-7.00 y
-7.00
-7.00
-7.00
-7.00
-3.16
-5.45 y
-5.15 y
-5.97 y
-4.21 y
-3.76 y
-3.40y
-5.42 y
-4.98 y
-4.03 y
-5.39 y
-7.30 y
361 l.OOOE-11 -11.00 y
3 2
3301403 21.5847 -4.0600
330 7.0000 0.0000
/H+l
/Hg(CH3)+
/Cl-1
/CO3-2
/SO4-2
/HS-1
/Sn3But+
/Br-1
/Na+1
/NO3-1
/NH4+1
/NO2-1
/K+l
/Mg+2
/Ca+2
/Fe+3
/F-l
/H4SiO4
/PO4-3
/RS-
/Hg(OH)2
/C02 (g)
/H+l
2 13
3623300 Hg(CH3)OH 0.0000 -4.6300 0.000 0.0000.000.000.00307.0126
0.002 -1.000330 1.000362 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0 0.000 0
3621800 Hg(CH3)Cl 0.0000 5.2500 0.000 0.0000.000.000.00325.4580
10
-------
0.002 1.000180 1.000362 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0 0.000 0
3621400 Hg(CH3)C03- 0.0000 6.1000 0.000 0.000-1.000.000.00350.0145
0.002 1.000140 1.000362 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0 0.000 0
3627320 Hg(CH3)SO4- 0.0000 0.9400 0.000 0.000-1.000.000.00386.0689
0.002 1.000732 1.000362 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0 0.000 0
3627300 Hg(CH3)S- 0.0000 3.7200 0.000 0.000-1.000.000.00247.6907
0.003 -1.000330 1.000362 1.000730 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0 0.000 0
3627301 (Hg(CH3))2S 0.0000 20.0600 0.000 0.0000.000.000.00463.3154
0.003 1.000730 2.000362 -1.000330 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0 0.000 0
7920020 Sn3ButOH 0.0000 -6.2500 0.000 0.0000.000.000.00307.0122
0.003 1.000 2 1.000792 -1.000330 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0 0.000 0
7921800 Sn3ButCl 0.0000 0.6000 0.000 0.0000.000.000.00325.5083
0.002 1.000180 1.000792 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0 0.000 0
7921300 Sn3ButBr 0.0000 0.4300 0.000 0.0000.000.000.00369.9593
0.002 1.000130 1.000792 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0 0.000 0
3307330 RSH 0.0000 9.3400 0.000 0.0000.000.000.00 0.0000
0.002 1.000330 1.000733 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0 0.000 0
3627330 OBHgSR 0.0000 16.1200 0.000 0.0000.000.000.00 0.0000
0.002 1.000362 1.000733 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0 0.000 0
3617330 HgSR+ 0.0000 28.2940 0.000 0.0001.000.000.00 0.0000
0.004 1.000361 1.000733 2.000330 -2.000 2 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0 0.000 0
11
-------
3617331 Hg(SR)2 0.0000 47.7940 0.000 0.0000.000.000.00 0.0000
0.004 2.000733 1.000361 2.000330 -2.000 2 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0 0.000 0
12
-------
APPENDIX C
MMHg&TBT.OUT; MINTEQA2 output file generated from a simulation with
MMHg&TBT.INP.
PART 1 of OUTPUT FILE
MINTEQA2 v4.02 DATE OF CALCULATIONS: 28-OCT-2004 TIME: 4:3:59
Refs. Dyrssen & Wedborg '91, WASP, 56:507; Erni in Stumm & Morgan,
'81, Aq. Chem. and Arnold et al, '97, Env.Sci.Tech., 31:2596-2602
Component file (COMP.DBS): comp.dbs COMPv4.00 09/30/1999
Thermodynamic file (THERMO.UNF): thermo.unf THERMO V4.00 09/30/1999
Gaussian DOM file (GAUSSIAN.DBS): gaussian.dbsGAUSSIAN V4.00 09/30/1999
Solids file (TYPE6.UNF): type6.unf TYPE6 V4.00 09/30/1999
Temperature (Celsius): 25.00
Units of concentration: MOLAL
Ionic strength to be computed.
If specified, carbonate concentration represents total inorganic carbon.
Do not automatically terminate if charge imbalance exceeds 30%
Precipitation is allowed only for those solids specified as ALLOWED
in the input file (if any).
Maximum iterations: 200
The method used to compute activity coefficients is: Davies equation
Intermediate output file
330 O.OOOE+00 -7.00 y
362 l.OOOE-12 -6.00 y
180 7.616E-04 -6.00 y
140 O.OOOE+00 -7.00 y
732 1.790E-04 -7.00
730 l.OOOE-09 -7.00
792 l.OOOE-12 -7.00
130 l.OOOE-06 -7.00
500 6.980E-04 -3.16
492 3.568E-06 -5.45 y
490 7.137E-06 -5.15y
491 1.070E-06 -5.97 y
410 6.138E-05 -4.21 y
13
-------
460 1.748E-04 -3.76 y
150 4.000E-04 -3.40 y
281 3.760E-06 -5.42 y
270 1.053E-05 -4.98 y
770 9.240E-05 -4.03 y
580 4.035E-06 -5.39 y
733 5.000E-08 -7.30 y
361 l.OOOE-11 -11.00 y
H2O has been inserted as a COMPONENT
3 2
3301403 21.5847 -4.0600
330 7.0000 0.0000
2 13
3623300 Hg(CH3)OH 0.0000 -4.6300 0.000 0.0000.000.000.00307.0126
0.002 -1.000330 1.000362 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0
3621800 Hg(CH3)Cl 0.0000 5.2500 0.000 0.0000.000.000.00325.4580
0.002 1.000180 1.000362 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0
3621400 Hg(CH3)C03- 0.0000 6.1000 0.000 0.000-1.000.000.00350.0145
0.002 1.000140 1.000362 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0
3627320 Hg(CH3)SO4- 0.0000 0.9400 0.000 0.000-1.000.000.00386.0689
0.002 1.000732 1.000362 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0
3627300 Hg(CH3)S- 0.0000 3.7200 0.000 0.000-1.000.000.00247.6907
0.003 -1.000330 1.000362 1.000730 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0
3627301 (Hg(CH3))2S 0.0000 20.0600 0.000 0.0000.000.000.00463.3154
0.003 1.000730 2.000362 -1.000330 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0
7920020 Sn3ButOH 0.0000 -6.2500 0.000 0.0000.000.000.00307.0122
0.003 1.000 2 1.000792 -1.000330 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0
7921800 Sn3ButCl 0.0000 0.6000 0.000 0.0000.000.000.00325.5083
14
-------
0.002 1.000180 1
0.000 0 0.000 0
0.000 0 0.000 0
7921300 SnSButBr
0.002 1.000130 1
0.000 0 0.000 0
0.000 0 0.000 0
3307330 RSH
0.002 1.000330 1
0.000 0 0.000 0
0.000 0 0.000 0
3627330 OBHgSR
0.002 1.000362 1
0.000 0 0.000 0
0.000 0 0.000 0
3617330 HgSR+
0.004 1.000361 1
0.000 0 0.000 0
0.000 0 0.000 0
3617331 Hg(SR)2
0.004 2.000733 1
0.000 0 0.000 0
0.000 0 0.000 0
0 0.000 0 0.000 0 0.000
0 0.000 0 0.000 0
0
0.000 0.00 0.00 0.00 369.9593
0 0.000 0 0.000 0
0.000 0.0000.000.000.00 0.0000
0 0.000 0 0.000 0 0.000 0
0 0.000 0 0.000 0
.000792 0.000
0.000 0 0.000
0.000 0
0.0000 0.4300 0.000
.000792 0.000 0 0.000
0.000 0 0.000 0 0.000 0 0.000 0
0.000 0
0.0000 9.3400
.000733 0.000
0.000 0 0.000
0.000 0
0.0000 16.1200 0.000 0.0000.000.000.00 0.0000
.000733 0.000 0 0.000 0 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0
0.000 0
0.0000 28.2940 0.000 0.0001.000.000.00 0.0000
.000733 2.000330 -2.000 2 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0
0.000 0
0.0000 47.7940 0.000 0.0000.000.000.00 0.0000
.000361 2.000330 -2.000 2 0.000 0 0.000 0
0.000 0 0.000 0 0.000 0 0.000 0
0.000 0
INPUT DATA BEFORE TYPE MODIFICATIONS
ID Name
330 H+l
362 Hg(CH3)+
180 Cl-1
140 CO3-2
732 SO4-2
730 HS-1
792 Sn3But+
130 Br-1
500 Na+1
492 NO3-1
490 NH4+1
491 NO2-1
410 K+l
460 Mg+2
150 Ca+2
281 Fe+3
ACTIVITY GUESS
l.OOOE-07
l.OOOE-06
l.OOOE-06
l.OOOE-07
l.OOOE-07
l.OOOE-07
l.OOOE-07
l.OOOE-07
6.918E-04
3.548E-06
7.079E-06
1.072E-06
6.166E-05
1.738E-04
3.981E-04
3.802E-06
log GUESS
-7.000
-6.000
-6.000
-7.000
-7.000
-7.000
-7.000
-7.000
-3.160
-5.450
-5.150
-5.970
-4.210
-3.760
-3.400
-5.420
ANAL TOTAL
O.OOOE+00
l.OOOE-12
7.616E-04
O.OOOE+00
1.790E-04
l.OOOE-09
l.OOOE-12
l.OOOE-06
6.980E-04
3.568E-06
7.137E-06
1.070E-06
6.138E-05
1.748E-04
4.000E-04
3.760E-06
15
-------
270 F-l
770 H4S1O4
580 PO4-3
733 RS-
361 Hg(OH)2
2 H2O
1.047E-05
9.333E-05
4.074E-06
5.012E-08
l.OOOE-11
l.OOOE+00
-4.980
-4.030
-5.390
-7.300
-11.000
0.000
1.053E-05
9.240E-05
4.035E-06
5.000E-08
l.OOOE-11
O.OOOE+00
Charge Balance: UNSPECIATED
SumofCATIONS= 1.927E-03 Sum of ANIONS = 1.148E-03
PERCENT DIFFERENCE = 2.535E+01 (ANIONS - CATIONS)/(ANIONS + CATIONS)
IMPROVED ACTIVITY GUESSES PRIOR TO FIRST ITERATION:
CO3-2
SO4-2
HS-1
Fe+3
H4S1O4
PO4-3
Hg(OH)2
Log activity guess:
Log activity guess:
Log activity guess:
Log activity guess:
Log activity guess:
Log activity guess:
Log activity guess:
-7.58
-3.75
-9.27
-14.88
-4.03
-11.18
-11.00
PART 2 of OUTPUT FILE
MINTEQA2 v4.02 DATE OF CALCULATIONS: 28-OCT-2004 TIME: 4:4:0
CONSTRAINTS ON COMPONENT ACTIVITIES
As specified, this chemical system is OPEN with respect
to the following components:
H2O
H+l
CO3-2
16
-------
Activities of the following components are constrained
by the species shown:
COMPONENT
H+l
CO3-2
H2O
SPECIES
H+l
C02 (g)
H2O
TYPE
3
3
3
PART 3 of OUTPUT FILE
MINTEQA2 v4.02 DATE OF CALCULATIONS: 28-OCT-2004 TIME: 4: 4: 0
PARAMETERS OF THE COMPONENT MOST OUT OF BALANCE:
ITER NAME
0
1
2
3
4
5
6
7
8
9
10
11
12
13
ID No
733
362
180
361
PO4-3
PO4-3
PO4-3
Ca+2
HS-1
HS-1
HS-1
HS-1
HS-1
HS-1
HS-1
HS-1
HS-1
HS-1
Name
RS-
Hg(CH3)+
Cl-1
Hg(OH)2
4
4
4
4
1
1
1
1
1
1
1
1
1
1
TOTAL mol/L
.035E-06
.035E-06
.035E-06
.OOOE-04
.OOOE-09
.OOOE-09
.OOOE-09
.OOOE-09
.OOOE-09
.OOOE-09
.OOOE-09
.OOOE-09
.OOOE-09
.OOOE-09
Total Conc(M)
5.000E-08
l.OOOE-12
7.616E-04
l.OOOE-11
5
4
1
4
3
7
3
3
1
3
3
3
DIFFFXN LOGACTVTY RE5
.203E-07
.404E-07
.386E-08
.263E-08
.281E-05
.469E-07
.539E-08
.926E-08
.866E-07
.333E-07
.642E-08
.202E-09
-5.197E-10
-7.324E-12
Cone (M)
2.398E-10
3.516E-19
7.616E-04
3.061E-26
-11.18037
-11.23147
-11.26807
-3.50040
-13.54370
-13.18608
-12.50700
-11.16767
-10.28749
-9.66148
-9.63932
-9.63587
-9.60680
-9.28849
log Activity
-9.64307
-18.47676
-3.14111
-25.51396
4
L
]
/•
]
i
Difffxn
4.216E-15
-3.900E-20
2.181E-14
5.822E-16
5.199E-07
4.400E-07
1.346E-08
2.630E-09
3.281E-05
7.469E-07
3.539E-08
3.926E-08
1.866E-07
3.333E-07
3.641E-08
3.202E-09
5.196E-10
7.224E-12
17
-------
732
730
792
130
500
492
490
491
410
460
150
281
270
770
580
2
140
330
SO4-2
HS-1
Sn3But+
Br-1
Na+1
NO3-1
NH4+1
NO2-1
K+l
Mg+2
Ca+2
Fe+3
F-l
H4S1O4
PO4-3
H2O
CO3-2
H+l
1.790E-04
l.OOOE-09
l.OOOE-12
l.OOOE-06
6.
980E-04
3.568E-06
7.
137E-06
1.070E-06
6.
1
4
138E-05
.748E-04
.OOOE-04
3.760E-06
1
.053E-05
9.240E-05
4.035E-06
0.
0.
OOOE+00
OOOE+00
O.OOOE+00
1.654E-04
5.466E-10
1.579E-13
l.OOOE-06
6.
3.
7.
1.
6.
1
3
975E-04
564E-06
088E-06
070E-06
132E-05
.710E-04
.899E-04
2.038E-15
1.033E-05
9.
229E-05
8.632E-12
-7
3
1
.940E-05
.211E-08
.054E-07
-3.87293
-9.28521
-12.82459
-6.02284
-3.
-5.
-5.
-5.
-4.
-3
-3
-14
17932
47085
17228
99346
23522
.85827
.50045
.89642
-5.00881
-4.
-11.
-0
-7
-7
03464
26943
.00002
.58472
.00000
1.895E-14
-3.052E-15
4.011E-24
2.864E-17
1.999E-14
1.022E-16
2.033E-16
3.065E-17
1.758E-15
1.960E-14
4.467E-14
9.747E-17
3.015E-16
-5.234E-17
2.421E-16
O.OOOE+00
O.OOOE+00
O.OOOE+00
Type I - COMPONENTS AS SPECIES IN SOLUTION
ID No Name
330 H+l
362 Hg(CH3)+
180C1-1
140 CO3-2
732 SO4-2
730 HS-1
792 Sn3But+
130 Br-1
500 Na+1
492NO3-1
490 NH4+1
491 NO2-1
410 K+l
460 Mg+2
150 Ca+2
281 Fe+3
270 F-l
770 H4S1O4
580 PO4-3
Cone (M)
1.054E-07
3
7
3
1
5
1
1
6
3
7
1
6
1
3
2
1
9
8
.516E-19
.616E-04
.211E-08
.654E-04
.466E-10
.579E-13
.OOOE-06
.975E-04
.564E-06
.088E-06
.070E-06
.132E-05
.710E-04
.899E-04
.038E-15
.033E-05
.229E-05
.632E-12
log Act Charge Act Coef New logK
-7.00000 1.00 0.94877 0.023
-18
-3.
-7.
-3.
-9.
-12
-6.
-3.
-5.
-5.
-5.
-4.
-3.
-3.
-14
-5.
-4.
-11
.47676
14111
58472
87293
28521
.82459
02284
17932
47085
17228
99346
23522
85827
50045
.89642
00881
03464
.26943
1.
-1
-2
-2
-1
1.
-1
1.
-1
1.
-1
1.
2.
2.
3.
-1
0.
-3
00
.00
.00
.00
.00
00
.00
00
.00
00
.00
00
00
00
00
.00
00
.00
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
.94877
.94877
.81030
.81030
.94877
.94877
.94877
.94877
.94877
.94877
.94877
.94877
.81030
.81030
.62295
.94877
.00052
.62295
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
023
023
091
091
023
023
023
023
023
023
023
023
091
091
206
023
000
206
18
-------
733 RS-
361 Hg(OH)2
2.398E-10 -9.64307 -1.00 0.94877 0.023
3.061E-26 -25.51396 0.00 1.00052 0.000
Type H - OTHER SPECIES IN SOLUTION OR ADSORBED
ID No
361
330
330
361
330
361
361
281
281
281
281
281
281
460
150
330
330
330
770
361
281
281
281
460
150
500
361
361
361
361
361
281
281
281
361
7331
7700
7301
3300
0020
3302
3303
3300
3301
3302
3303
3304
3305
3300
3300
2700
2701
2702
2700
2701
2700
2701
2702
2700
2700
2700
1800
1801
1802
1803
1805
1800
1801
1802
1301
Name
Hg(SR)2
H3S1O4-
S-2
Hg+2
OH-
HgOH+
Hg(OH)3-l
FeOH+2
Fe(OH)2+
Fe(OH)3 (aq)
Fe(OH)4-
Fe2(OH)2+4
Fe3(OH)4+5
MgOH+
CaOH+
HF (aq)
HF2-
H2F2 (aq)
S1F6-2
HgF+
FeF+2
FeF2+
FeF3 (aq)
MgF+
CaF+
NaF (aq)
HgCl+
HgC12 (aq)
HgC13-l
HgC14-2
HgClOH (aq)
FeCl+2
FeC12+
FeC13 (aq)
HgBr+
Cone (M)
9
1
3
5
1
2
4
1
3
3
3
5
3
2
6
1
5
5
1
1
1
3
4
1
3
4
7
2
1
6
6
3
9
6
1
.856E-12
.146E-07
.207E-20
.908E-34
.061E-07
.023E-30
.091E-34
.018E-10
.407E-06
.494E-07
.454E-09
.230E-19
.923E-23
.399E-09
.689E-10
.449E-09
.691E-14
.625E-18
.527E-32
.833E-37
.683E-14
.770E-15
.942E-17
.606E-07
.561E-08
.089E-09
.274E-30
.498E-26
.904E-28
.412E-31
.148E-26
.418E-17
.423E-20
.457E-24
.946E-30
log Act Charge
-11
-6.
-19
-33
-6.
-29
-33
-10
-5.
-6.
-8.
-18
-22
-8.
-9.
-8.
-13
-17
-31
-36
-13
-14
-16
-6.
-7.
-8.
-29
-25
-27
-30
-25
-16
-19
-23
-29
.00607
96365
.58521
.31993
99702
.71695
.41098
.08344
49046
45648
48450
.64688
.97734
64278
19746
83881
.26762
.24962
.90744
.75974
.86524
.44655
.30586
81708
47126
38813
.16104
.60215
.74326
.28438
.21106
.55754
.04865
.18976
.73377
0
-1.
-2
2
-1.
1
-1
2
1
0
-1.
4
5
1
1
0
-1
0
-2
1
2
1
0
1
1
0
1
0
-1
-2
0
2
1
0
1
.00
00
.00
.00
00
.00
.00
.00
.00
.00
00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
Act Coef New logK
1.00052 47.794
0.94877 -9.906
0.81030 -17.209
0.81030 6.285
0.94877 -13.974
0.94877 2.820
0.94877 -14.874
0.81030 -2.096
0.94877 -4.571
1.00052 -12.560
0.94877 -21.565
0.43110 -2.489
0.26855 -5.717
0.94877 -11.762
0.94877 -12.674
1.00052 3.170
0.94877 3.773
1.00052 6.768
0.81030 30.271
0.94877 7.786
0.81030 6.131
0.94877 10.490
1.00052 13.617
0.94877 2.073
0.94877 1.061
1.00052 -0.200
0.94877 13.517
1.00052 20.194
0.94877 21.217
0.81030 21.885
1.00052 10.444
0.81030 1.571
0.94877 2.153
1.00052 1.130
0.94877 15.826
19
-------
361 1302
361 1303
361 1304
361 1305
361 3301
330 7300
361 7300
361 7301
361 7302
330 7320
490 7320
361 7320
281 7320
281 7321
460 7320
150 7320
500 7320
4107320
330 4900
361 4900
361 4901
361 4902
361 4903
1504901
150 4902
361 4920
361 4921
281 4921
1504921
330 5800
3305801
330 5802
281 5801
281 5800
460 5800
460 5801
460 5802
150 5800
1505801
150 5802
500 5800
4105800
330 1400
HgBr2 (aq)
HgBr3-l
HgBr4-2
HgBrCl (aq)
HgBrOH (aq)
H2S (aq)
HgS2-2
Hg(HS)2 (aq)
HgHS2-l
HSO4-
NH4SO4-
HgS04 (aq)
FeSO4+
Fe(SO4)2-
MgSO4 (aq)
CaSO4 (aq)
NaSO4-
KSO4-
NH3 (aq)
HgNH3+2
Hg(NH3)2+2
Hg(NH3)3+2
Hg(NH3)4+2
CaNH3+2
Ca(NH3)2+2
HgNO3+
Hg(N03)2 (aq)
FeNO3+2
CaNO3+
HPO4-2
H2PO4-
H3PO4
FeH2PO4+2
FeHPO4+
MgPO4-
MgH2PO4+
MgHPO4 (aq)
CaHPO4 (aq)
CaPO4-
CaH2PO4+
NaHPO4-
KHPO4-
HCO3-
5
1
2
3
7
4
2
2
1
1
1
1
2
5
3
9
5
5
3
1
5
8
2
1
2
6
8
5
3
1
2
2
5
1
3
1
1
1
5
1
1
5
5
.160E-28
.390E-31
.625E-36
.184E-27
.870E-27
.532E-10
.636E-15
.700E-14
.149E-13
.370E-09
.018E-08
.678E-35
.011E-15
.762E-18
.377E-06
.692E-06
.019E-07
.773E-08
.831E-08
.429E-32
.481E-31
.367E-38
.549E-44
.882E-11
.873E-19
.300E-40
.397E-46
.298E-20
.561E-09
.574E-06
.120E-06
.827E-11
.984E-17
.409E-11
.541E-11
.417E-08
.114E-07
.840E-07
.164E-09
.500E-08
.045E-08
.932E-10
.858E-05
-27
-30
-35
-26
-26
-9.
-14
-13
-12
-8.
-8.
-34
-14
-17
-5.
-5.
-6.
-7.
-7.
-31
-30
-37
-43
-10
-18
-39
-45
-19
-8.
-5.
-5.
-10
-16
-10
-10
-7.
-6.
-6.
-8.
-7.
-8.
-9.
-4.
.28711
.87995
.67228
.49678
.10379
34353
.67034
.56834
.96234
88598
01521
.77485
.71935
.26228
47119
01337
32224
26142
41650
.93621
.35250
.16878
.68507
.81673
.63301
.22348
.07562
.36727
47129
89443
69643
.54843
.31436
.87386
.47370
87160
95270
73488
30988
84688
00375
24966
25507
0
-1
-2
0
0
0
-2
0
-1
-1.
-1.
0
1
-1
0
0
-1.
-1.
0
2
2
2
2
2
2
1
0
2
1
-2.
-1.
0
2
1
-1
1
0
0
-1.
1
-1.
-1.
-1.
.00
.00
.00
.00
.00
.00
.00
.00
.00
00
00
.00
.00
.00
.00
.00
00
00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
00
00
.00
.00
.00
.00
.00
.00
.00
00
.00
00
00
00
1.
0.
0.
1.
1.
1.
0.
1.
0.
0.
0.
1.
0.
0.
1.
1.
00052
94877
81030
00052
00052
00052
81030
00052
94877
94877
94877
00052
94877
94877
00052
00052
0.94877
0.
1.
0.
0.
0.
0.
0.
0.
0.
1.
0.
0.
0.
0.
1.
0.
0.
0.
0.
1
1
94877
00052
81030
81030
81030
81030
81030
81030
94877
00052
81030
94877
81030
94877
00052
81030
94877
94877
94877
.00052
.00052
0.94877
0
.94877
0.94877
0.94877
0.94877
24.272
26.725
28.024
22.181
12.433
6.941
29.505
44.516
38.145
2.010
1.053
8.612
4.073
5.403
2.260
2.360
0.753
0.870
-9.244
5.841
5.597
-3.047
-11.391
-9.053
-18.697
5.784
5.380
1.091
0.523
12.466
19.596
21.721
23.943
22.315
4.677
21.279
15.175
15.035
6.483
20.946
13.468
13.278
10.352
20
-------
330 1401 H2CO3 (aq)
361 1401 HgCO3 (aq)
361 1402 Hg(CO3)2-2
361 1403 HgHCO3+
460 1400 MgCO3 (aq)
460 1401 MgHCO3+
150 1400 CaHCO3+
150 1401 CaCO3 (aq)
500 1400NaCO3-
500 1401 NaHCO3 (aq)
330 7701 H2S1O4-2
362 3300 Hg(CH3)OH
362 1800Hg(CH3)Cl
362 1400 Hg(CH3)C03-
362 7320 Hg(CH3)SO4-
362 7300 Hg(CH3)S-
362 7301 (Hg(CH3))2S
792 0020 Sn3ButOH
792 1800 Sn3ButCl
792 1300 Sn3ButBr
330 7330 RSH
362 7330 CH3HgSR
361 7330HgSR+
1.248E-05 -4.90372 0.00 1.00052 16.681
1.490E-29 -28.82665 0.00 1.00052 18.272
1.514E-33 -32.91136 -2.00 0.81030 21.863
2.925E-32 -31.55665 1.00 0.94877 22.565
3.439E-09 -8.46332 0.00 1.00052 2.979
9.441E-08 -7.04780 1.00 0.94877 11.418
1.917E-07 -6.74012 1.00 0.94877 11.368
1.167E-08 -7.93265 0.00 1.00052 3.152
3.379E-10 -9.49404 -1.00 0.94877 1.293
2.064E-08 -7.68504 0.00 1.00052 10.079
2.750E-12 -11.65198 -2.00 0.81030 -21.526
7.817E-17 -16.10676 0.00 1.00052 -4.630
4.285E-17 -16.36787 0.00 1.00052 5.250
1.152E-20 -19.96148 -1.00 0.94877 6.123
4.104E-22 -21.40968 -1.00 0.94877 0.963
9.569E-18 -17.04197 -1.00 0.94877 3.743
6.623E-20 -19.17872 0.00 1.00052 20.060
8.417E-13 -12.07461 0.00 1.00052 -6.250
4.306E-16 -15.36570 0.00 1.00052 0.600
3.822E-19 -18.41743 0.00 1.00052 0.430
4.974E-08 -7.30307 0.00 1.00052 9.340
9.999E-13 -11.99983 0.00 1.00052 16.120
1.445E-21 -20.86300 1.00 0.94877 28.317
Type HI - SPECIES WITH FIXED ACTIVITY
ID No Name
2H2O
3301403 CO2 (g)
330 H+l
Type VI - EXCLUDED
ID No Name
361 2700 HgF2(g)
361 1300HgBr2(g)
330 7302 H2S (g)
Cone (M) New logK Enthalpy
-7.940E-05 0.000 0.000
-7.141E-05 21.585 -4.060
6.079E-05 7.000 0.000
SPECIES (not included in mole balance)
Cone (M) New logK Enthalpy
O.OOOE+00 -12.565 165.186
6.737E-34 18.388 -54.494
5.306E-09 8.010 0.000
21
-------
PART 4 of OUTPUT FILE
MINTEQA2 v4.02 DATE OF CALCULATIONS: 28-OCT-2004 TIME: 4:4:0
PERCENTAGE DISTRIBUTION OF COMPONENTS AMONG
TYPE I and TYPE II (dissolved and adsorbed) species
RS-
99.5 Percent bound in species #3307330 RSH
Hg(CH3)+
100.0 Percent bound in species #3627330 CFBHgSR
Cl-1
100.0 Percent bound in species # 180 Cl-1
Hg(OH)2
98.6 Percent bound in species #3617331 Hg(SR)2
1.1 Percent bound in species #3617302 HgHS2-l
SO4-2
92.4 Percent bound in species # 732 SO4-2
1.9 Percent bound in species #4607320 MgSO4 (aq)
5.4 Percent bound in species #1507320 CaSO4 (aq)
HS-1
54.7 Percent bound in species # 730 HS-1
45.3 Percent bound in species #3307300 H2S (aq)
22
-------
Sn3But+
15.8 Percent bound in species # 792 Sn3But+
84.2 Percent bound in species #7920020 SnSButOH
Br-1
100.0 Percent bound in species # 130 Br-1
Na+1
99.9 Percent bound in species # 500 Na+1
NO3-1
99.9 Percent bound in species # 492 NO3-1
NH4+1
99.3 Percent bound in species # 490 NH4+1
NO2-1
100.0 Percent bound in species # 491 NO2-1
K+l
99.9 Percent bound in species # 410 K+l
Mg+2
97.8 Percent bound in species # 460 Mg+2
1.9 Percent bound in species #4607320 MgSO4 (aq)
Ca+2
97.5 Percent bound in species # 150 Ca+2
2.4 Percent bound in species #1507320 CaSO4 (aq)
Fe+3
23
-------
90.6 Percent bound in species #2813301 Fe(OH)2+
9.3 Percent bound in species #2813302 Fe(OH)3 (aq)
F-l
98.1 Percent bound in species # 270 F-l
1.5 Percent bound in species #4602700 MgF+
H4SiO4
99.9 Percent bound in species # 770 H4SiO4
PO4-3
39.0 Percent bound in species #3305800 HPO4-2
52.5 Percent bound in species #3305801 H2PO4-
2.8 Percent bound in species #4605802 MgHPO4 (aq)
4.6 Percent bound in species #1505800 CaHPO4 (aq)
H2O
1.3 Percent bound in species #3300020 OH-
85.3 Percent bound in species #2813301 Fe(OH)2+
13.1 Percent bound in species #2813302 Fe(OH)3 (aq)
CO3-2
82.0 Percent bound in species #3301400 HCO3-
17.5 Percent bound in species #3301401 H2CO3 (aq)
H+l
1.9 Percent bound in species #3305800 HPO4-2
5.2 Percent bound in species #3305801 H2PO4-
24
-------
71.4 Percent bound in species #3301400 HCO3-
30.4 Percent bound in species #3301401 H2CO3 (aq)
25
-------
PART 5 of OUTPUT FILE
MINTEQA2 v4.02 DATE OF CALCULATIONS: 28-OCT-2004 TIME: 4:4:0
EQUILIBRATED MASS DISTRIBUTION
IDX Name
733 RS-
362 Hg(CH3)+
180 Cl-1
361 Hg(OH)2
732 SO4-2
730 HS-1
792 Sn3But+
130 Br-1
500 Na+1
492 NO3-1
490 NH4+1
491 NO2-1
410 K+l
460 Mg+2
150 Ca+2
281 Fe+3
270 F-l
770 H4S1O4
580 PO4-3
2 H2O
140 CO3-2
330 H+l
DISSOLVED SORBED PRECIPITATED
mol/L percent mol/L percent mol/L percent
5,
1,
7,
1,
1,
1,
1,
1,
6,
3,
7,
1,
6,
1,
4,
3,
1,
9,
4,
7,
7,
8,
.OOOE-08
.OOOE-12
.616E-04
.OOOE-11
.790E-04
.OOOE-09
.OOOE-12
.OOOE-06
.980E-04
.568E-06
.137E-06
.070E-06
.138E-05
.748E-04
.OOOE-04
.760E-06
.053E-05
.240E-05
.035E-06
.985E-06
.141E-05
.204E-05
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
.OOOE+00
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
Charge Balance: SPECIATED
Sum of CATIONS = 1.892E-03 Sum of ANIONS 1.173E-03
PERCENT DIFFERENCE = 2.345E+01 (ANIONS - CATIONS)/(ANIONS + CATIONS)
26
-------
EQUILIBRIUM IONIC STRENGTH (m) = 2.260E-03
EQUILIBRIUM pH = 7.000
DATE ID NUMBER: 20041028
TIME ID NUMBER: 4040022
PART 6 of OUTPUT FILE
MINTEQA2 v4.02 DATE OF CALCULATIONS: 28-OCT-2004 TIME: 4: 4: 0
Saturation indices and stoichiometry of all minerals
ID No Name
1036100 CINNABAR
1036101 METACINNABAR
2077000 CHALCEDONY
2077001 CRISTOBALITE
2077002 QUARTZ
2077003 SiO2 (am,gel)
2077004 SiO2 (am,ppt)
2036100 MONTROYDITE
2036101 Hg(OH)2
2028100 FERRIHYDRITE
2028102 GOETHITE
2046000 BRUCITE
2046001 PERICLASE
2046002 Mg(OH)2 (active)
2015000 LIME
2015001 PORTLANDITE
3028100 HEMATITE
3028101 MAGHEMITE
3028102 LEPIDOCROCITE
3046001 MAGNESIOFERRITE
3050000 NATRON
4246001 MgF2
4215000 FLUORITE
SI Composition by stoich. of components
3.895 [ 1.000]361 [-2.000] 2[ 1.000]330
[ 1.000]730
3.295 [ 1.000]361 [-2.000] 2[ 1.000]330
[ 1.000]730
-0.485 [ 1.000]770[-2.000] 2
-0.685 [ 1.000]770[-2.000] 2
-0.035 [ 1.000]770[-2.000] 2
-1.325 [ 1.000]770[-2.000] 2
-1.295[ 1.000]770[-2.000] 2
-21.874 [ 1.000]361 [-1.000] 2[ 0.000]330
-22.018 [ 1.000]361
2.913 [ 1.000]281 [ 3.000] 2 [-3.000]330
5.613 [ 1.000J281 [ 2.000] 2 [-3.000J330
-6.702 [ 1.000]460 [ 2.000] 2 [ -2.000]330
-11.442[-2.000]330[ 1.000]460 [ 1.000] 2
-8.652 [ 1.000]460 [ 2.000] 2 [ -2.000]330
-22.200 [ -2.000]330 [ 1.000]150 [ 1.000] 2
-12.304 [ 1.000]150[ 2.000] 2 [-2.000]330
13.625 [ 2.000]281 [ 3.000] 2 [-6.000]330
5.821[-6.000]330[ 2.000]281 [ 3.000] 2
4.733 [-3.000]330[ 1.000J281 [ 2.000] 2
5.489 [ -8.000]330 [ 1.000]460 [ 2.000]281
[ 4.000] 2
-12.633 [ 2.000]500 [ 1.000]140 [ 10.000] 2
-5.746 [ 1.000]460[ 2.000]270
-2.569 [ 1.000]150[ 2.000J270
27
-------
4136100 HgC12
4128100 Fe(OH)2.7C1.3
4150000
4036100
HALITE
HgBr2
5036101 Hg3O2CO3
5046000 ARTINITE
5046001 HYDROMAGNESITE
5046002
5046003
5015000
5015001
5015002
5015004
5015003
5050001
6036100
6028100
6028101
MAGNESITE
NESQUEHONITE
ARAGONITE
CALCITE
DOLOMITE (ordered)
DOLOMITE (disordered) -5.988 [
HUNTITE -15.446 [
-24.534 [ 1.000]361 [ 2.000]180 [ 2.000]330
[-2.000] 2
6.101 [-2.700]330[ 1.000]281 [ 2.700] 2
[ 0.300]180
-7.923 [ 1.000]500[ 1.000] 180
-26.286 [ 1.000]361 [ 2.000]130[ 2.000]330
[-2.000] 2
-68.445 [ 3.000]361 [ -4.000] 2 [ 2.000]330
[ 1.000] 140
-10.901 [ -2.000]330 [ 2.000]460 [ 1.000]140
[ 5.000] 2
-26.864 [ 5.000]460 [ 4.000] 140 [ -2.000]330
[ 6.000] 2
1.000]460[ 1.000] 140
1.000]460[ 1.000] 140 [ 3.000] 2
1.000] 150 [ 1.000] 140
1.000] 150 [ 1.000] 140
1.000]150[ 1.000]460[ 2.000]140
1.000]150[ 1.000]460[ 2.000J140
3.000]460[ 1.000]150[ 4.000]140
-3.983 [
-6.773 [
-2.749 [
-2.610 [
-5.438 [
Fe2(SO4)3
H-JAROSITE
6050000 Na-JAROSITE
6041002 K-JAROSITE
6046000
6015000
6015001
6050001
6050002
7028100
7046002
7046001
THERMONATRITE -14.580 [ 2.000]500 [ 1.000]140 [ 1.000] 2
HgSO4 -33.968 [ 1.000]361 [ 1.000]732 [ 2.000J330
[-2.000] 2
-37.677 [ 2.000]281 [ 3.000]732
-5.335 [-5.000]330 [ 3.000]281 [ 2.000]732
[ 7.000] 2
-2.415 [ -6.000]330 [ 1.000]500 [ 3.000]281
[ 2.000]732 [ 6.000] 2
0.130 [-6.000]330[ 1.000]410[ 3.000]281
[ 2.000]732 [ 6.000] 2
-5.605 [ 1.000]460[ 1.000]732[ 7.000] 2
-3.013 [ 1.000]150[ 1.000]732
-2.763 [ 1.000] 150 [ 1.000]732[ 2.000] 2
-9.118[ 2.000]500[ 1.000]732[ 10.000] 2
-10.553 [ 2.000]500 [ 1.000]732
0.234 [ 1.000]281[ 1.000]580[ 2.000] 2
-10.834 [ 3.000]460 [ 2.000]580
-3.953 [ 1.000]460[ 1.000]330[ 1.000]580
[ 3.000] 2
4.473 [ 9.316]150[ 0.360]500 [ 0.144]460
[ 4.800]580[ 1.200]140[ 2.480]270
0.022 [ 5.000]150[ 3.000]580 [ 1.000] 2
[-1.000]330
EPSOMITE
ANHYDRITE
GYPSUM
MIRABILITE
THENARDITE
STRENGITE
Mg3(PO4)2
MgHPO4:3H2O
7015002 FCO3APATITE
7015003 HYDROXYLAPATITE
28
-------
7015004 CaHPO4:2H2O -2.775 [ 1.000] 150 [ 1.000]330 [ 1.000]580
[ 2.000] 2
7015005 CaHPO4 -2.495 [ 1.000] 150 [ 1.000]330 [ 1.000]580
7015006 Ca3(PO4)2 (beta) -4.120 [ 3.000J150 [ 2.000J580
7015007 Ca4H(PO4)3:3H2O -7.730 [ 4.000J150 [ 1.000J330 [ 3.000]580
[ 3.000] 2
8646000 CHRYSOTILE -9.844 [ 3.000]460 [ 2.000]770 [ 1.000] 2
[ -6.000]330
8646003 SEPIOLITE -7.580 [ 2.000]460 [ 3.000]770 [ -4.000]330
[-0.500] 2
8646004 SEPIOLITE (A) -10.600 [ -0.500] 2 [ 2.000]460 [ 3.000]770
[ -4.000]330
29
------- |